3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid

C21H20N4O5 — CID 71735783

IUPAC3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(NC(=O)NCc3ccccc3)ccc2c1O
InChIInChI=1S/C21H20N4O5/c26-17(27)8-9-22-20(29)18-19(28)16-7-6-15(10-14(16)12-23-18)25-21(30)24-11-13-4-2-1-3-5-13/h1-7,10,12,28H,8-9,11H2,(H,22,29)(H,26,27)(H2,24,25,30)
InChIKeyPUCPBWDXBCNSKJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.47
Rot. Bonds7

About 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid

3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 71735783) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID71735783
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(NC(=O)NCc3ccccc3)ccc2c1O
InChIInChI=1S/C21H20N4O5/c26-17(27)8-9-22-20(29)18-19(28)16-7-6-15(10-14(16)12-23-18)25-21(30)24-11-13-4-2-1-3-5-13/h1-7,10,12,28H,8-9,11H2,(H,22,29)(H,26,27)(H2,24,25,30)
InChIKeyPUCPBWDXBCNSKJ-UHFFFAOYSA-N
XLogP2.47
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid (CID 71735783) is 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ncc2cc(NC(=O)NCc3ccccc3)ccc2c1O.
What is the InChIKey of 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is PUCPBWDXBCNSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c26-17(27)8-9-22-20(29)18-19(28)16-7-6-15(10-14(16)12-23-18)25-21(30)24-11-13-4-2-1-3-5-13/h1-7,10,12,28H,8-9,11H2,(H,22,29)(H,26,27)(H2,24,25,30).
What are the key properties of 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 408.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(benzylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71735783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).